# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 04:47:54 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-bromanyl-4-imidazol-1-yl-benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1cc(ccc1C=O)n2ccnc2
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 UFH  UFH  2-bromanyl-4-imidazol-1-yl-benzaldehyde  ligand  21  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UFH
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 UFH  C02  C   C1    0   0.123  -21.2064  -20.9640  -4.5087
 UFH  C03  C   CR6   0   0.021  -21.9630  -21.1291  -3.2486
 UFH  C04  C   CR16  0  -0.258  -23.2353  -21.7020  -3.3095
 UFH  C05  C   CR16  0  -0.282  -23.9977  -21.9050  -2.1798
 UFH  C06  C   CR6   0   0.392  -23.4941  -21.5177  -0.9417
 UFH  C08  C   CR15  0   0.097  -23.7810  -22.0509   1.4523
 UFH  C10  C   CR15  0  -0.206  -25.8950  -21.8832   1.6393
 UFH  C11  C   CR15  0  -0.107  -25.6210  -21.6069   0.3363
 UFH  C12  C   CR16  0  -0.262  -22.2386  -20.9292  -0.8469
 UFH  C13  C   CR6   0  -0.141  -21.4826  -20.7498  -1.9935
 UFH  N07  N   NR5   0  -0.539  -24.2540  -21.7106   0.2204
 UFH  N09  N   N     0  -0.435  -24.7412  -22.1646   2.3221
 UFH  BR1  BR  BR    0  -0.003  -19.7924  -19.9384  -1.7756
 UFH  H1   H   H     0   0.208  -20.2056  -20.5165  -4.4285
 UFH  H4   H   HCR6  0   0.286  -23.6253  -22.0068  -4.2717
 UFH  H5   H   HCR6  0   0.295  -24.9674  -22.3773  -2.2589
 UFH  H6   H   HCR5  0   0.296  -22.7321  -22.2285   1.6364
 UFH  H7   H   HCR5  0   0.261  -26.8595  -21.8887   2.1223
 UFH  H8   H   HCR5  0   0.305  -26.2513  -21.3201  -0.4883
 UFH  H9   H   HCR6  0   0.309  -21.8659  -20.5955   0.1123
 UFH  O1   O   O     0  -0.361  -21.6415  -21.2989  -5.5842

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 UFH  C02  C03  single    1.479  0.020  1.479
 UFH  C04  C03  aromatic  1.397  0.020  1.397
 UFH  C04  C05  aromatic  1.378  0.020  1.378
 UFH  C03  C13  aromatic  1.396  0.020  1.396
 UFH  C05  C06  aromatic  1.392  0.020  1.392
 UFH  C13  BR1  single    1.888  0.020  1.888
 UFH  C13  C12  aromatic  1.385  0.020  1.385
 UFH  C06  C12  aromatic  1.390  0.020  1.390
 UFH  C06  N07  single    1.402  0.020  1.402
 UFH  N07  C11  aromatic  1.376  0.020  1.376
 UFH  N07  C08  aromatic  1.363  0.020  1.363
 UFH  C11  C10  aromatic  1.360  0.020  1.360
 UFH  C08  N09  aromatic  1.301  0.020  1.301
 UFH  C10  N09  aromatic  1.370  0.020  1.370
 UFH  C02  H1   single    0.930  0.020  1.080
 UFH  C04  H4   single    0.930  0.020  1.080
 UFH  C05  H5   single    0.930  0.020  1.080
 UFH  C08  H6   single    0.930  0.020  1.080
 UFH  C10  H7   single    0.930  0.020  1.080
 UFH  C11  H8   single    0.930  0.020  1.080
 UFH  C12  H9   single    0.930  0.020  1.080
 UFH  C02  O1   double    1.208  0.020  1.208

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 UFH  O1   C02  H1   120.39  3.000
 UFH  O1   C02  C03  122.93  3.000
 UFH  H1   C02  C03  116.68  3.000
 UFH  C13  C03  C04  117.64  3.000
 UFH  C13  C03  C02  124.02  3.000
 UFH  C04  C03  C02  118.34  3.000
 UFH  H4   C04  C05  119.22  3.000
 UFH  H4   C04  C03  118.85  3.000
 UFH  C05  C04  C03  121.92  3.000
 UFH  H5   C05  C06  120.73  3.000
 UFH  H5   C05  C04  120.03  3.000
 UFH  C06  C05  C04  119.23  3.000
 UFH  N07  C06  C12  119.44  3.000
 UFH  N07  C06  C05  120.21  3.000
 UFH  C12  C06  C05  120.35  3.000
 UFH  H6   C08  N09  126.08  3.000
 UFH  H6   C08  N07  122.16  3.000
 UFH  N09  C08  N07  111.73  3.000
 UFH  H7   C10  N09  121.93  3.000
 UFH  H7   C10  C11  127.61  3.000
 UFH  N09  C10  C11  110.46  3.000
 UFH  H8   C11  N07  122.49  3.000
 UFH  H8   C11  C10  132.06  3.000
 UFH  N07  C11  C10  105.40  3.000
 UFH  H9   C12  C13  120.40  3.000
 UFH  H9   C12  C06  120.15  3.000
 UFH  C13  C12  C06  119.44  3.000
 UFH  BR1  C13  C12  116.68  3.000
 UFH  C12  C13  C03  121.41  3.000
 UFH  BR1  C13  C03  121.91  3.000
 UFH  C11  N07  C08  106.71  3.000
 UFH  C08  N07  C06  126.56  3.000
 UFH  C11  N07  C06  126.73  3.000
 UFH  C10  N09  C08  105.70  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 UFH  CONST_01  C06  C05  C04  C03    0.00   0.0  0
 UFH  CONST_02  C06  C12  C13  C03    0.00   0.0  0
 UFH  CONST_03  C12  C13  C03  C04    0.00   0.0  0
 UFH  CONST_04  C12  C06  C05  C04    0.00   0.0  0
 UFH  CONST_05  N07  C06  C05  C04  180.00   0.0  0
 UFH  CONST_06  C13  C03  C04  C05    0.00   0.0  0
 UFH  CONST_07  C13  C12  C06  C05    0.00   0.0  0
 UFH  CONST_10  C10  C11  N07  C06  180.00   0.0  0
 UFH  CONST_11  N09  C08  N07  C06  180.00   0.0  0
 UFH  CONST_13  C10  C11  N07  C08    0.00   0.0  0
 UFH  CONST_14  C11  C10  N09  C08    0.00   0.0  0
 UFH  CONST_15  N07  C08  N09  C10    0.00   0.0  0
 UFH  CONST_17  N09  C08  N07  C11    0.00   0.0  0
 UFH  CONST_18  N07  C06  C12  C13  180.00   0.0  0
 UFH  CONST_19  N09  C10  C11  N07    0.00   0.0  0
 UFH  CONST_20  C05  C04  C03  C02  180.00   0.0  0
 UFH  CONST_21  C12  C13  C03  C02  180.00   0.0  0
 UFH  CONST_22  BR1  C13  C03  C04  180.00   0.0  0
 UFH  CONST_23  BR1  C13  C12  C06  180.00   0.0  0
 UFH  CONST_24  H5   C05  C04  C03  180.00   0.0  0
 UFH  CONST_25  H9   C12  C13  C03  180.00   0.0  0
 UFH  CONST_26  H4   C04  C05  C06  180.00   0.0  0
 UFH  CONST_27  H8   C11  N07  C06    0.00   0.0  0
 UFH  CONST_28  H6   C08  N07  C06    0.00   0.0  0
 UFH  CONST_29  H7   C10  N09  C08  180.00   0.0  0
 UFH  Var_01    O1   C02  C03  C04    0.20  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 UFH  plan-1  C06  0.020
 UFH  plan-1  C08  0.020
 UFH  plan-1  C10  0.020
 UFH  plan-1  C11  0.020
 UFH  plan-1  N07  0.020
 UFH  plan-1  N09  0.020
 UFH  plan-1  H6   0.020
 UFH  plan-1  H7   0.020
 UFH  plan-1  H8   0.020
 UFH  plan-2  C02  0.020
 UFH  plan-2  C03  0.020
 UFH  plan-2  C04  0.020
 UFH  plan-2  C05  0.020
 UFH  plan-2  C06  0.020
 UFH  plan-2  C12  0.020
 UFH  plan-2  C13  0.020
 UFH  plan-2  N07  0.020
 UFH  plan-2  BR1  0.020
 UFH  plan-2  H4   0.020
 UFH  plan-2  H5   0.020
 UFH  plan-2  H9   0.020
 UFH  plan-3  C02  0.020
 UFH  plan-3  C03  0.020
 UFH  plan-3  H1   0.020
 UFH  plan-3  O1   0.020

